(3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one

C20H20O5S — CID 11025112

IUPAC(3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
SMILESC[C@@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2OC(=O)O[C@H]21
InChIInChI=1S/C20H20O5S/c1-13-16-17(25-20(21)24-16)18(22-12-14-8-4-2-5-9-14)19(23-13)26-15-10-6-3-7-11-15/h2-11,13,16-19H,12H2,1H3/t13-,16-,17+,18+,19+/m0/s1
InChIKeyIIVMTIJSJAERHG-RKWNZTQVSA-N
MW372.44 g/mol
LogP4.01
Rot. Bonds5

About (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one

(3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one (PubChem CID 11025112) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one.

Molecular Properties

Compound Name(3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
PubChem CID11025112
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name(3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
SMILESC[C@@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2OC(=O)O[C@H]21
InChIInChI=1S/C20H20O5S/c1-13-16-17(25-20(21)24-16)18(22-12-14-8-4-2-5-9-14)19(23-13)26-15-10-6-3-7-11-15/h2-11,13,16-19H,12H2,1H3/t13-,16-,17+,18+,19+/m0/s1
InChIKeyIIVMTIJSJAERHG-RKWNZTQVSA-N
XLogP4.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
(2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine
CID 10720373
(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane
CID 90477086
(2S,3R,4R,5S,6S)-2-methyl-4-naphthalen-2-yloxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxane
CID 101470570
[(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676468
(2R,3S,4R,5S,6R)-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxane-3,4-diol
CID 176755855
[(3R,5R,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018956
[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018955
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The IUPAC name of (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one (CID 11025112) is (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one.
What is the SMILES notation for (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The canonical SMILES for (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one is C[C@@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2OC(=O)O[C@H]21.
What is the InChIKey of (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The InChIKey is IIVMTIJSJAERHG-RKWNZTQVSA-N. The full InChI is InChI=1S/C20H20O5S/c1-13-16-17(25-20(21)24-16)18(22-12-14-8-4-2-5-9-14)19(23-13)26-15-10-6-3-7-11-15/h2-11,13,16-19H,12H2,1H3/t13-,16-,17+,18+,19+/m0/s1.
What are the key properties of (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
(3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one has a molecular weight of 372.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,7R,7aR)-4-methyl-7-phenylmethoxy-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one is sourced from PubChem (CID 11025112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).